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PUBCHEM-ZINC01988206

 MMsINC code: MMs02837806
Type: Neutral
Formula: C21H16ClN5O5S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1ccccc1OC
InChI:   InChI=1/C21H16ClN5O5S/c1-32-16-6-3-2-5-15(16)27-19(28)17(22)18(20(27)29)25-13-7-9-14(10-8-13)33(30,31)26-21-23-11-4-12-24-21/h2-12,25H,1H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.908 g/mol  logS: -6.22695  SlogP: 2.8306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0913606  Sterimol/B1: 4.14532  Sterimol/B2: 4.45786  Sterimol/B3: 6.28761
  Sterimol/B4: 6.77084  Sterimol/L: 17.7979 
 
 Surface and Volume Properties
  Accessible surface: 714.851  Positive charged surface: 392.637  Negative charged surface: 322.214  Volume: 399.75
  Hydrophobic surface: 519.018  Hydrophilic surface: 195.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.